                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/5tlj-22-25/298k
Process ID:   167577
Command line:
  gmx mdrun -deffnm md_0_10 -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 128 cores, 256 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 7J13 64-Core Processor                
    Family: 25   Model: 1   Stepping: 1
    Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 x2apic
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0 128] [   1 129] [   2 130] [   3 131] [   4 132] [   5 133] [   6 134] [   7 135] [   8 136] [   9 137] [  10 138] [  11 139] [  12 140] [  13 141] [  14 142] [  15 143] [  16 144] [  17 145] [  18 146] [  19 147] [  20 148] [  21 149] [  22 150] [  23 151] [  24 152] [  25 153] [  26 154] [  27 155] [  28 156] [  29 157] [  30 158] [  31 159] [  32 160] [  33 161] [  34 162] [  35 163] [  36 164] [  37 165] [  38 166] [  39 167] [  40 168] [  41 169] [  42 170] [  43 171] [  44 172] [  45 173] [  46 174] [  47 175] [  48 176] [  49 177] [  50 178] [  51 179] [  52 180] [  53 181] [  54 182] [  55 183] [  56 184] [  57 185] [  58 186] [  59 187] [  60 188] [  61 189] [  62 190] [  63 191]
      Socket  1: [  64 192] [  65 193] [  66 194] [  67 195] [  68 196] [  69 197] [  70 198] [  71 199] [  72 200] [  73 201] [  74 202] [  75 203] [  76 204] [  77 205] [  78 206] [  79 207] [  80 208] [  81 209] [  82 210] [  83 211] [  84 212] [  85 213] [  86 214] [  87 215] [  88 216] [  89 217] [  90 218] [  91 219] [  92 220] [  93 221] [  94 222] [  95 223] [  96 224] [  97 225] [  98 226] [  99 227] [ 100 228] [ 101 229] [ 102 230] [ 103 231] [ 104 232] [ 105 233] [ 106 234] [ 107 235] [ 108 236] [ 109 237] [ 110 238] [ 111 239] [ 112 240] [ 113 241] [ 114 242] [ 115 243] [ 116 244] [ 117 245] [ 118 246] [ 119 247] [ 120 248] [ 121 249] [ 122 250] [ 123 251] [ 124 252] [ 125 253] [ 126 254] [ 127 255]
    Numa nodes:
      Node  0 (1068870516736 bytes mem):   0 128   1 129   2 130   3 131   4 132   5 133   6 134   7 135   8 136   9 137  10 138  11 139  12 140  13 141  14 142  15 143  16 144  17 145  18 146  19 147  20 148  21 149  22 150  23 151  24 152  25 153  26 154  27 155  28 156  29 157  30 158  31 159  32 160  33 161  34 162  35 163  36 164  37 165  38 166  39 167  40 168  41 169  42 170  43 171  44 172  45 173  46 174  47 175  48 176  49 177  50 178  51 179  52 180  53 181  54 182  55 183  56 184  57 185  58 186  59 187  60 188  61 189  62 190  63 191
      Node  1 (1082243698688 bytes mem):  64 192  65 193  66 194  67 195  68 196  69 197  70 198  71 199  72 200  73 201  74 202  75 203  76 204  77 205  78 206  79 207  80 208  81 209  82 210  83 211  84 212  85 213  86 214  87 215  88 216  89 217  90 218  91 219  92 220  93 221  94 222  95 223  96 224  97 225  98 226  99 227 100 228 101 229 102 230 103 231 104 232 105 233 106 234 107 235 108 236 109 237 110 238 111 239 112 240 113 241 114 242 115 243 116 244 117 245 118 246 119 247 120 248 121 249 122 250 123 251 124 252 125 253 126 254 127 255
      Latency:
               0     1
         0  1.00  3.20
         1  3.20  1.00
    Caches:
      L1: 32768 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 8, shared 2 ways
      L3: 33554432 bytes, linesize 64 bytes, assoc. 16, shared 16 ways
    PCI devices:
      0000:41:00.0  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:41:00.1  Id: 15b3:101d  Class: 0x0200  Numa: 0
      0000:62:00.0  Id: 102b:0522  Class: 0x0300  Numa: 0

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 482766718
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 112
   fourier-ny                     = 112
   fourier-nz                     = 112
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     36672.9      700770
   ref-t:         298         298
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.112


Initializing Domain Decomposition on 256 ranks
Dynamic load balancing: locked
Using update groups, nr 124239, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.412 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.452 nm, LJ-14, atoms 8600 9532
  multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 11599 11612
Minimum cell size due to bonded interactions: 0.545 nm
Guess for relative PME load: 0.14
Will use 192 particle-particle and 64 PME only ranks
This is a guess, check the performance at the end of the log file
Using 64 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 192 cells with a minimum initial size of 0.682 nm
The maximum allowed number of cells is: X 20 Y 20 Z 18
Domain decomposition grid 8 x 8 x 3, separate PME ranks 64
PME domain decomposition: 8 x 8 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 1 Y 1 Z 1
The initial domain decomposition cell size is: X 1.77 nm Y 1.77 nm Z 4.09 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.390 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.390 nm
          multi-body bonded interactions  (-rdd)   1.390 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 1 Y 1 Z 1
The minimum size for domain decomposition cells is 1.390 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.78 Y 0.78 Z 0.34
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.390 nm
            two-body bonded interactions  (-rdd)   1.390 nm
          multi-body bonded interactions  (-rdd)   1.390 nm

Using 256 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.0916e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.112 nm, rlist 1.112 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.241 nm, rlist 1.241 nm
  inner list: updated every 12 steps, buffer 0.046 nm, rlist 1.046 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 7178

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 364999 Atoms
Atom distribution over 192 domains: av 1901 stddev 41 min 1824 max 2057

Started mdrun on rank 0 Fri Oct 21 22:04:14 2022

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15679e+04    3.28271e+04    2.33635e+04    2.01099e+03   -5.17619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.03214e+04    2.06797e+05    8.36911e+05   -4.65903e+04   -6.04826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13278e+04   -4.94490e+06    9.13391e+05   -4.03151e+06   -4.03129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97937e+02   -2.09430e+02    7.95012e+01    4.99866e-06


DD  step 49 load imb.: force 15.3%  pme mesh/force 1.467

step 150 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.9 %.

DD  step 4999  vol min/aver 0.706  load imb.: force  3.5%  pme mesh/force 0.584
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18935e+04    3.31592e+04    2.33472e+04    2.03762e+03   -5.52350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02054e+04    2.06488e+05    8.34380e+05   -4.65413e+04   -6.04859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13743e+04   -4.94777e+06    9.14019e+05   -4.03375e+06   -4.03028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98142e+02   -2.08991e+02   -3.24084e+00    5.02269e-06


DD  step 9999  vol min/aver 0.698  load imb.: force  3.5%  pme mesh/force 0.586
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19107e+04    3.26547e+04    2.34817e+04    2.02376e+03   -5.52217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02435e+04    2.05946e+05    8.37834e+05   -4.66121e+04   -6.05074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11736e+04   -4.94760e+06    9.15445e+05   -4.03216e+06   -4.02932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98607e+02   -2.09626e+02    4.43590e+01    4.94573e-06


DD  step 14999  vol min/aver 0.679  load imb.: force  3.0%  pme mesh/force 0.591
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15748e+04    3.26962e+04    2.33366e+04    1.92176e+03   -5.61862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02078e+04    2.06316e+05    8.39481e+05   -4.66057e+04   -6.05793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11507e+04   -4.95347e+06    9.11066e+05   -4.04240e+06   -4.02827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97178e+02   -2.09569e+02    4.64152e+01    4.97346e-06


DD  step 19999  vol min/aver 0.725  load imb.: force  2.4%  pme mesh/force 0.585
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17941e+04    3.25494e+04    2.30697e+04    1.96980e+03   -5.55344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.99294e+03    2.05658e+05    8.35552e+05   -4.65411e+04   -6.04858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13389e+04   -4.94875e+06    9.13017e+05   -4.03573e+06   -4.02736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97815e+02   -2.08989e+02   -6.38476e+01    4.90568e-06


DD  step 24999  vol min/aver 0.718  load imb.: force  3.9%  pme mesh/force 0.590
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17755e+04    3.29444e+04    2.34589e+04    2.02184e+03   -5.58202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02494e+04    2.05916e+05    8.35182e+05   -4.65503e+04   -6.04875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10411e+04   -4.94829e+06    9.15165e+05   -4.03313e+06   -4.02638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98516e+02   -2.09072e+02    1.22761e+01    5.05846e-06


DD  step 29999  vol min/aver 0.722  load imb.: force  3.0%  pme mesh/force 0.576
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15872e+04    3.30602e+04    2.30790e+04    1.95044e+03   -5.56424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01663e+04    2.05976e+05    8.39470e+05   -4.65632e+04   -6.05025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13362e+04   -4.94575e+06    9.13563e+05   -4.03219e+06   -4.02538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97993e+02   -2.09187e+02    7.79617e+01    5.02298e-06


DD  step 34999  vol min/aver 0.724  load imb.: force  3.7%  pme mesh/force 0.568
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17252e+04    3.29438e+04    2.30539e+04    1.93981e+03   -5.60695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01213e+04    2.04925e+05    8.39076e+05   -4.65171e+04   -6.05295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11809e+04   -4.95011e+06    9.12622e+05   -4.03749e+06   -4.02442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97686e+02   -2.08773e+02    2.05360e+01    4.96010e-06


DD  step 39999  vol min/aver 0.709  load imb.: force  3.8%  pme mesh/force 0.585
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17739e+04    3.26664e+04    2.32888e+04    2.08436e+03   -5.62802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.98708e+03    2.05688e+05    8.36717e+05   -4.65802e+04   -6.04976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11009e+04   -4.94866e+06    9.11883e+05   -4.03678e+06   -4.02347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97445e+02   -2.09340e+02   -2.33942e+01    4.87170e-06


DD  step 44999  vol min/aver 0.729  load imb.: force  3.1%  pme mesh/force 0.592
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19387e+04    3.29595e+04    2.30348e+04    2.07192e+03   -5.71744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01835e+04    2.05249e+05    8.34505e+05   -4.65261e+04   -6.04688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12537e+04   -4.94793e+06    9.15587e+05   -4.03234e+06   -4.02246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98653e+02   -2.08854e+02   -1.50905e+01    5.05255e-06


DD  step 49999  vol min/aver 0.704  load imb.: force  3.8%  pme mesh/force 0.587
           Step           Time
          50000      100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18625e+04    3.33014e+04    2.33608e+04    2.06210e+03   -5.57265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00815e+04    2.05239e+05    8.32308e+05   -4.65250e+04   -6.04138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10334e+04   -4.94423e+06    9.12244e+05   -4.03199e+06   -4.02147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97563e+02   -2.08844e+02   -5.38965e+01    4.92076e-06


DD  step 54999  vol min/aver 0.704  load imb.: force  3.2%  pme mesh/force 0.599
           Step           Time
          55000      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.21632e+04    3.31085e+04    2.33003e+04    2.03520e+03   -5.72106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00597e+04    2.05123e+05    8.40298e+05   -4.65371e+04   -6.05118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.09274e+04   -4.94642e+06    9.13031e+05   -4.03339e+06   -4.02052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97819e+02   -2.08953e+02    4.85572e+01    5.01086e-06


DD  step 59999  vol min/aver 0.699  load imb.: force  3.2%  pme mesh/force 0.572
           Step           Time
          60000      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19150e+04    3.23888e+04    2.33182e+04    1.96772e+03   -5.67041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01225e+04    2.05491e+05    8.35070e+05   -4.65343e+04   -6.04729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10497e+04   -4.94817e+06    9.14813e+05   -4.03336e+06   -4.01964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98401e+02   -2.08928e+02   -3.57921e+01    4.98015e-06


DD  step 64999  vol min/aver 0.696  load imb.: force  3.6%  pme mesh/force 0.593
           Step           Time
          65000      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18170e+04    3.27816e+04    2.29658e+04    1.96470e+03   -5.54326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.94304e+03    2.05489e+05    8.34210e+05   -4.65065e+04   -6.04434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.14635e+04   -4.94575e+06    9.12365e+05   -4.03339e+06   -4.01864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97602e+02   -2.08679e+02   -4.20300e+01    5.01576e-06


DD  step 69999  vol min/aver 0.711  load imb.: force  3.5%  pme mesh/force 0.593
           Step           Time
          70000      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16571e+04    3.31718e+04    2.29302e+04    2.02964e+03   -5.54212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01505e+04    2.05020e+05    8.42636e+05   -4.65705e+04   -6.05552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10228e+04   -4.94901e+06    9.15540e+05   -4.03348e+06   -4.01761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98638e+02   -2.09252e+02    9.48194e+01    4.96826e-06


DD  step 74999  vol min/aver 0.698  load imb.: force  2.5%  pme mesh/force 0.580
           Step           Time
          75000      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17124e+04    3.29067e+04    2.32612e+04    2.01778e+03   -5.49093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01334e+04    2.04470e+05    8.34826e+05   -4.65091e+04   -6.04691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10393e+04   -4.94855e+06    9.15619e+05   -4.03293e+06   -4.01668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98663e+02   -2.08701e+02   -3.38357e+01    4.98494e-06


DD  step 79999  vol min/aver 0.705  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
          80000      160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20030e+04    3.21340e+04    2.28726e+04    2.04813e+03   -5.39709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.92877e+03    2.04990e+05    8.36294e+05   -4.65324e+04   -6.05070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11169e+04   -4.95124e+06    9.12296e+05   -4.03895e+06   -4.01568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97580e+02   -2.08911e+02   -4.24028e+01    4.99796e-06


DD  step 84999  vol min/aver 0.711  load imb.: force  3.1%  pme mesh/force 0.586
           Step           Time
          85000      170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15086e+04    3.27411e+04    2.26415e+04    1.92327e+03   -5.51043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00882e+04    2.04933e+05    8.37622e+05   -4.65522e+04   -6.05394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10170e+04   -4.95352e+06    9.12041e+05   -4.04148e+06   -4.01471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97496e+02   -2.09088e+02   -1.67413e+01    4.94669e-06


DD  step 89999  vol min/aver 0.679  load imb.: force  3.3%  pme mesh/force 0.596
           Step           Time
          90000      180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17258e+04    3.22147e+04    2.29901e+04    2.04293e+03   -5.61756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02310e+04    2.05297e+05    8.33487e+05   -4.64823e+04   -6.04608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13507e+04   -4.94884e+06    9.13731e+05   -4.03511e+06   -4.01371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98048e+02   -2.08462e+02   -3.70756e+01    4.98934e-06


DD  step 94999  vol min/aver 0.697  load imb.: force  4.1%  pme mesh/force 0.592
           Step           Time
          95000      190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.14504e+04    3.27131e+04    2.29803e+04    2.05076e+03   -5.53738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00852e+04    2.05010e+05    8.33417e+05   -4.65388e+04   -6.04825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11065e+04   -4.95151e+06    9.15571e+05   -4.03594e+06   -4.01279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98648e+02   -2.08968e+02   -7.07816e+01    4.98585e-06


DD  step 99999  vol min/aver 0.705  load imb.: force  4.0%  pme mesh/force 0.593
           Step           Time
         100000      200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19496e+04    3.25602e+04    2.29309e+04    1.87854e+03   -5.66986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00318e+04    2.04537e+05    8.37603e+05   -4.65103e+04   -6.05241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11614e+04   -4.95194e+06    9.11150e+05   -4.04079e+06   -4.01179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97206e+02   -2.08713e+02   -1.22243e+01    5.07462e-06


DD  step 104999  vol min/aver 0.695  load imb.: force  3.9%  pme mesh/force 0.579
           Step           Time
         105000      210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15889e+04    3.29371e+04    2.29904e+04    2.07021e+03   -5.54304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02509e+04    2.04488e+05    8.31859e+05   -4.65507e+04   -6.04496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11742e+04   -4.94970e+06    9.12211e+05   -4.03748e+06   -4.01077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97552e+02   -2.09075e+02   -4.59407e+01    5.12590e-06


DD  step 109999  vol min/aver 0.662  load imb.: force  3.0%  pme mesh/force 0.592
           Step           Time
         110000      220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17554e+04    3.25031e+04    2.31570e+04    2.02860e+03   -5.61689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01831e+04    2.05223e+05    8.39593e+05   -4.65845e+04   -6.05392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12246e+04   -4.95045e+06    9.14861e+05   -4.03559e+06   -4.00984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98416e+02   -2.09378e+02    6.35835e+01    5.00273e-06


DD  step 114999  vol min/aver 0.706  load imb.: force  6.7%  pme mesh/force 0.618
           Step           Time
         115000      230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20650e+04    3.22250e+04    2.29967e+04    1.92689e+03   -5.51455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00322e+04    2.05137e+05    8.39993e+05   -4.65531e+04   -6.05448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10930e+04   -4.95107e+06    9.14698e+05   -4.03638e+06   -4.00883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98363e+02   -2.09096e+02    2.12140e+01    4.98293e-06


DD  step 119999  vol min/aver 0.678  load imb.: force  4.2%  pme mesh/force 0.608
           Step           Time
         120000      240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20652e+04    3.28796e+04    2.33725e+04    1.98915e+03   -5.57339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.96065e+03    2.04333e+05    8.36749e+05   -4.65990e+04   -6.05292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.07844e+04   -4.95295e+06    9.17966e+05   -4.03499e+06   -4.00787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99429e+02   -2.09509e+02    9.62041e+00    4.98367e-06


DD  step 124999  vol min/aver 0.694  load imb.: force  4.1%  pme mesh/force 0.584
           Step           Time
         125000      250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18529e+04    3.32136e+04    2.32400e+04    1.99003e+03   -5.47846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01355e+04    2.03915e+05    8.36562e+05   -4.65742e+04   -6.04865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11554e+04   -4.94864e+06    9.15982e+05   -4.03266e+06   -4.00682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98782e+02   -2.09286e+02    2.93391e+01    5.08573e-06


DD  step 129999  vol min/aver 0.676  load imb.: force  3.0%  pme mesh/force 0.578
           Step           Time
         130000      260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19901e+04    3.26381e+04    2.30338e+04    1.93232e+03   -5.65432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00519e+04    2.04672e+05    8.36076e+05   -4.64937e+04   -6.04827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.15241e+04   -4.94850e+06    9.14545e+05   -4.03396e+06   -4.00584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98313e+02   -2.08563e+02   -5.50714e+01    4.94387e-06


DD  step 134999  vol min/aver 0.691  load imb.: force  3.4%  pme mesh/force 0.586
           Step           Time
         135000      270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17362e+04    3.27324e+04    2.33681e+04    2.02872e+03   -5.64420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.99482e+03    2.05230e+05    8.33459e+05   -4.65335e+04   -6.04406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12334e+04   -4.94645e+06    9.14888e+05   -4.03156e+06   -4.00486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98425e+02   -2.08920e+02   -3.84845e+01    5.05672e-06


DD  step 139999  vol min/aver 0.700  load imb.: force  3.6%  pme mesh/force 0.594
           Step           Time
         140000      280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.14897e+04    3.27912e+04    2.29324e+04    1.89606e+03   -5.58576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.03007e+04    2.04690e+05    8.36427e+05   -4.65479e+04   -6.05018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10958e+04   -4.95069e+06    9.15667e+05   -4.03502e+06   -4.00399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98679e+02   -2.09049e+02    1.89626e+01    5.02360e-06


DD  step 144999  vol min/aver 0.682  load imb.: force  2.8%  pme mesh/force 0.583
           Step           Time
         145000      290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18839e+04    3.31824e+04    2.30662e+04    2.07797e+03   -5.47814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01848e+04    2.04589e+05    8.38688e+05   -4.65119e+04   -6.04838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11774e+04   -4.94552e+06    9.13473e+05   -4.03205e+06   -4.00287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97964e+02   -2.08727e+02    7.18721e+01    5.06318e-06


DD  step 149999  vol min/aver 0.715  load imb.: force  3.6%  pme mesh/force 0.580
           Step           Time
         150000      300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17740e+04    3.24675e+04    2.30261e+04    2.03768e+03   -5.52824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00771e+04    2.05282e+05    8.35423e+05   -4.65579e+04   -6.04810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.08487e+04   -4.94926e+06    9.12616e+05   -4.03664e+06   -4.00190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97684e+02   -2.09139e+02   -2.97258e+01    5.03848e-06


DD  step 154999  vol min/aver 0.704  load imb.: force  2.8%  pme mesh/force 0.602
           Step           Time
         155000      310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18655e+04    3.31604e+04    2.29652e+04    2.04802e+03   -5.73471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00751e+04    2.04923e+05    8.33632e+05   -4.65314e+04   -6.04715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.07897e+04   -4.94996e+06    9.13788e+05   -4.03617e+06   -4.00093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98066e+02   -2.08902e+02   -4.42251e+01    5.04077e-06


DD  step 159999  vol min/aver 0.699  load imb.: force  2.5%  pme mesh/force 0.583
           Step           Time
         160000      320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20593e+04    3.28284e+04    2.31441e+04    1.96085e+03   -5.63437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00420e+04    2.04364e+05    8.37144e+05   -4.65419e+04   -6.04984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12523e+04   -4.94922e+06    9.12921e+05   -4.03630e+06   -3.99994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97783e+02   -2.08996e+02    4.86981e+00    5.05442e-06


DD  step 164999  vol min/aver 0.671  load imb.: force  4.1%  pme mesh/force 0.591
           Step           Time
         165000      330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20218e+04    3.27951e+04    2.29948e+04    2.07427e+03   -5.55518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01632e+04    2.04459e+05    8.38291e+05   -4.66031e+04   -6.05251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.08653e+04   -4.95100e+06    9.17843e+05   -4.03316e+06   -3.99900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.99389e+02   -2.09545e+02    2.91939e+01    5.01479e-06


DD  step 169999  vol min/aver 0.719  load imb.: force  3.3%  pme mesh/force 0.585
           Step           Time
         170000      340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18561e+04    3.27746e+04    2.30439e+04    2.00028e+03   -5.57002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.98448e+03    2.04598e+05    8.38207e+05   -4.65519e+04   -6.05438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12999e+04   -4.95274e+06    9.11474e+05   -4.04126e+06   -3.99798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97312e+02   -2.09086e+02    9.90028e+00    4.97806e-06


DD  step 174999  vol min/aver 0.685  load imb.: force  3.0%  pme mesh/force 0.569
           Step           Time
         175000      350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16503e+04    3.26680e+04    2.28004e+04    2.09127e+03   -5.52444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00510e+04    2.04900e+05    8.37119e+05   -4.65812e+04   -6.05233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11729e+04   -4.95199e+06    9.12428e+05   -4.03956e+06   -3.99697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97623e+02   -2.09349e+02    1.87540e+00    5.01496e-06


DD  step 179999  vol min/aver 0.681  load imb.: force  3.2%  pme mesh/force 0.578
           Step           Time
         180000      360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19061e+04    3.22899e+04    2.30652e+04    2.04739e+03   -5.61675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00696e+04    2.04702e+05    8.30184e+05   -4.65390e+04   -6.04341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13589e+04   -4.94994e+06    9.12666e+05   -4.03728e+06   -3.99604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97700e+02   -2.08970e+02   -1.34547e+02    5.09569e-06


DD  step 184999  vol min/aver 0.688  load imb.: force  4.3%  pme mesh/force 0.602
           Step           Time
         185000      370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.20238e+04    3.24740e+04    2.29417e+04    2.04212e+03   -5.54753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00122e+04    2.04863e+05    8.38531e+05   -4.65904e+04   -6.05223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12540e+04   -4.95023e+06    9.13288e+05   -4.03694e+06   -3.99509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97903e+02   -2.09431e+02    2.14372e+01    5.06416e-06


DD  step 189999  vol min/aver 0.682  load imb.: force  4.4%  pme mesh/force 0.594
           Step           Time
         190000      380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17452e+04    3.27481e+04    2.31884e+04    1.84890e+03   -5.63954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02295e+04    2.04818e+05    8.32911e+05   -4.64763e+04   -6.04344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11596e+04   -4.94691e+06    9.12596e+05   -4.03431e+06   -3.99408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97677e+02   -2.08408e+02   -5.89701e+01    5.13553e-06


DD  step 194999  vol min/aver 0.688  load imb.: force  3.2%  pme mesh/force 0.599
           Step           Time
         195000      390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18011e+04    3.22309e+04    2.30852e+04    2.01976e+03   -5.52455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02211e+04    2.04644e+05    8.37290e+05   -4.66254e+04   -6.05493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11573e+04   -4.95463e+06    9.12359e+05   -4.04227e+06   -3.99307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97600e+02   -2.09746e+02   -2.92703e+00    4.95189e-06


DD  step 199999  vol min/aver 0.688  load imb.: force  4.2%  pme mesh/force 0.605
           Step           Time
         200000      400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17182e+04    3.29335e+04    2.29106e+04    2.05806e+03   -5.51065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01090e+04    2.04867e+05    8.38904e+05   -4.65185e+04   -6.05021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11426e+04   -4.94759e+06    9.14758e+05   -4.03284e+06   -3.99210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98383e+02   -2.08786e+02    5.34029e+01    5.11999e-06


DD  step 204999  vol min/aver 0.680  load imb.: force  3.6%  pme mesh/force 0.583
           Step           Time
         205000      410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15146e+04    3.25635e+04    2.28551e+04    1.95613e+03   -5.62996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02259e+04    2.05010e+05    8.36333e+05   -4.65406e+04   -6.05377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11240e+04   -4.95436e+06    9.14120e+05   -4.04024e+06   -3.99113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98175e+02   -2.08984e+02   -2.74664e+01    5.13015e-06

Writing checkpoint, step 207450 at Fri Oct 21 22:19:14 2022



DD  step 209999  vol min/aver 0.699  load imb.: force  3.3%  pme mesh/force 0.591
           Step           Time
         210000      420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.14856e+04    3.29113e+04    2.28103e+04    2.05303e+03   -5.44796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02540e+04    2.04435e+05    8.35272e+05   -4.65608e+04   -6.04999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12602e+04   -4.95152e+06    9.12785e+05   -4.03873e+06   -3.99011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97739e+02   -2.09165e+02    4.55978e+00    5.11660e-06


DD  step 214999  vol min/aver 0.696  load imb.: force  3.7%  pme mesh/force 0.582
           Step           Time
         215000      430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.13925e+04    3.32545e+04    2.31295e+04    1.92021e+03   -5.42749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02492e+04    2.04178e+05    8.35325e+05   -4.65487e+04   -6.04732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12126e+04   -4.94864e+06    9.14028e+05   -4.03461e+06   -3.98914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98144e+02   -2.09057e+02    1.87737e+01    4.99301e-06


DD  step 219999  vol min/aver 0.695  load imb.: force  3.4%  pme mesh/force 0.587
           Step           Time
         220000      440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17923e+04    3.25983e+04    2.31365e+04    1.93146e+03   -5.55605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02581e+04    2.04917e+05    8.33606e+05   -4.65412e+04   -6.04692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12395e+04   -4.94953e+06    9.14840e+05   -4.03469e+06   -3.98813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98409e+02   -2.08990e+02   -1.47499e+01    5.02188e-06


DD  step 224999  vol min/aver 0.693  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
         225000      450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17202e+04    3.27477e+04    2.30262e+04    2.01844e+03   -5.55031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01757e+04    2.05199e+05    8.37547e+05   -4.65092e+04   -6.05163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13228e+04   -4.94994e+06    9.14165e+05   -4.03577e+06   -3.98716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98189e+02   -2.08703e+02   -1.77486e+01    5.09318e-06


DD  step 229999  vol min/aver 0.681  load imb.: force  2.6%  pme mesh/force 0.589
           Step           Time
         230000      460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.15913e+04    3.27821e+04    2.28510e+04    1.83159e+03   -5.57903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.98813e+03    2.04881e+05    8.36869e+05   -4.65743e+04   -6.04930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.10334e+04   -4.94963e+06    9.11902e+05   -4.03773e+06   -3.98613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97451e+02   -2.09286e+02    4.33136e-01    5.09431e-06


DD  step 234999  vol min/aver 0.699  load imb.: force  3.4%  pme mesh/force 0.577
           Step           Time
         235000      470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.21560e+04    3.26852e+04    2.29399e+04    2.06742e+03   -5.71899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.97618e+03    2.05357e+05    8.38039e+05   -4.65874e+04   -6.04921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13312e+04   -4.94696e+06    9.15320e+05   -4.03164e+06   -3.98515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98566e+02   -2.09405e+02    2.34738e+01    5.07484e-06


DD  step 239999  vol min/aver 0.681  load imb.: force  5.9%  pme mesh/force 0.615
           Step           Time
         240000      480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16180e+04    3.28353e+04    2.28572e+04    2.07598e+03   -5.66287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00981e+04    2.04699e+05    8.36597e+05   -4.66656e+04   -6.05297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11640e+04   -4.95336e+06    9.13493e+05   -4.03986e+06   -3.98423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97970e+02   -2.10107e+02    1.38326e+01    4.99366e-06


DD  step 244999  vol min/aver 0.701  load imb.: force  3.8%  pme mesh/force 0.604
           Step           Time
         245000      490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17772e+04    3.24759e+04    2.29334e+04    1.95285e+03   -5.42137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02206e+04    2.05044e+05    8.38098e+05   -4.65795e+04   -6.05226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11720e+04   -4.95058e+06    9.15491e+05   -4.03509e+06   -3.98324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98622e+02   -2.09334e+02    3.59057e+01    5.05722e-06


DD  step 249999  vol min/aver 0.692  load imb.: force  4.0%  pme mesh/force 0.593
           Step           Time
         250000      500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16182e+04    3.24696e+04    2.27418e+04    1.98283e+03   -5.52629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01878e+04    2.05211e+05    8.37792e+05   -4.65728e+04   -6.04951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.13544e+04   -4.94825e+06    9.12093e+05   -4.03616e+06   -3.98231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97513e+02   -2.09274e+02    3.14482e+01    5.17706e-06


DD  step 254999  vol min/aver 0.693  load imb.: force  3.7%  pme mesh/force 0.583
           Step           Time
         255000      510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18435e+04    3.26771e+04    2.30319e+04    2.03072e+03   -5.65399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    9.97320e+03    2.04687e+05    8.35346e+05   -4.64786e+04   -6.04881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.14886e+04   -4.94986e+06    9.13978e+05   -4.03588e+06   -3.98131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98128e+02   -2.08428e+02   -7.41307e+01    4.97683e-06


DD  step 259999  vol min/aver 0.690  load imb.: force  2.6%  pme mesh/force 0.591
           Step           Time
         260000      520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16755e+04    3.24439e+04    2.30631e+04    2.21869e+03   -5.57934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01411e+04    2.05331e+05    8.34038e+05   -4.65257e+04   -6.04435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.08407e+04   -4.94670e+06    9.13189e+05   -4.03352e+06   -3.98032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97871e+02   -2.08850e+02   -3.55351e+01    5.05064e-06


DD  step 264999  vol min/aver 0.678  load imb.: force  2.5%  pme mesh/force 0.578
           Step           Time
         265000      530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17940e+04    3.24237e+04    2.29003e+04    2.04352e+03   -5.64058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01281e+04    2.05322e+05    8.35626e+05   -4.65375e+04   -6.04540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11891e+04   -4.94615e+06    9.15165e+05   -4.03099e+06   -3.97937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.98515e+02   -2.08956e+02    2.02293e+00    5.15032e-06


DD  step 269999  vol min/aver 0.706  load imb.: force  5.5%  pme mesh/force 0.614
           Step           Time
         270000      540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19243e+04    3.27447e+04    2.28050e+04    1.98449e+03   -5.61068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00264e+04    2.04883e+05    8.35658e+05   -4.65237e+04   -6.04729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.12686e+04   -4.94813e+06    9.13471e+05   -4.03466e+06   -3.97836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97963e+02   -2.08833e+02   -4.46035e+01    5.10176e-06


DD  step 274999  vol min/aver 0.691  load imb.: force  3.8%  pme mesh/force 0.602
           Step           Time
         275000      550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.18186e+04    3.27226e+04    2.29329e+04    1.99762e+03   -5.57086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01603e+04    2.05180e+05    8.35015e+05   -4.65059e+04   -6.04708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.09560e+04   -4.94838e+06    9.11259e+05   -4.03712e+06   -3.97734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97241e+02   -2.08674e+02   -5.83215e+01    5.10323e-06


DD  step 279999  vol min/aver 0.666  load imb.: force  2.9%  pme mesh/force 0.589
           Step           Time
         280000      560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.16181e+04    3.27851e+04    2.29165e+04    2.02372e+03   -5.51774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.00474e+04    2.04544e+05    8.32937e+05   -4.65650e+04   -6.04418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.06948e+04   -4.94870e+06    9.12057e+05   -4.03664e+06   -3.97635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97502e+02   -2.09203e+02   -5.19895e+01    5.07618e-06


DD  step 284999  vol min/aver 0.683  load imb.: force  3.6%  pme mesh/force 0.571
           Step           Time
         285000      570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17762e+04    3.25535e+04    2.30543e+04    2.02909e+03   -5.59519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02585e+04    2.04650e+05    8.37329e+05   -4.64985e+04   -6.04925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.11127e+04   -4.94858e+06    9.13290e+05   -4.03529e+06   -3.97542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97904e+02   -2.08607e+02    1.27737e+00    5.06553e-06


DD  step 289999  vol min/aver 0.697  load imb.: force  3.5%  pme mesh/force 0.580
           Step           Time
         290000      580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.19182e+04    3.23771e+04    2.31408e+04    1.90391e+03   -5.59896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.01874e+04    2.05002e+05    8.32990e+05   -4.65749e+04   -6.04719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    3.09690e+04   -4.95087e+06    9.13532e+05   -4.03734e+06   -3.97440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    2.97983e+02   -2.09292e+02   -2.24389e+01    5.03680e-06


DD  step 294999  vol min/aver 0.701  load imb.: force  3.7%  pme mesh/force 0.585
           Step           Time
         295000      590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    1.17170e+04    3.25792e+04    2.29588e+04    2.01109e+03   -5.49518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.02638e+04    2.05185e+05    8.41135e+05   -4.64850e+04   -6.05656e+06
   Coul. recip.      P��rh�� ���jIH?1s������6���_R5�Dչh���� ���M���!�c�N�B���<��ܤ��j����
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�bG��M��3�t�r����.h��0���:���b]Y�^��}mP���S急,@TC�(2P���l6���n���Jvw$�j
����ᙒ��c�ۂ�������Y({ؑ�r�,$���}���GߢM;��|i�.�\Xk����~�ǳ3��[�<�!���ne_�M(�ĉ�T�u�D�H��Ҟ�N�7+"/��ĳ÷��	(+/���#*+�^�4)i\B�OV&�cY%Z�d2�q�^6�����%�u���[�����a����¿� �z;$�Z�
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